(3R,4R)-4-ethyl-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidine-3,4-diol

• ChemBase ID: 495323
• Molecular Formular: C17H20FN3O3
• Molecular Mass: 333.3574032
• Monoisotopic Mass: 333.14886974
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(O)CC)O)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C17H20FN3O3/c1-2-17(24)6-7-21(10-14(17)22)16(23)13-9-19-20-15(13)11-4-3-5-12(18)8-11/h3-5,8-9,14,22,24H,2,6-7,10H2,1H3,(H,19,20)/t14-,17-/m1/s1
• InChIKey: CXPWCYFSVZBBCL-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-ethyl-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-4-ethyl-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidine-3,4-diol
• Synonyms: (3R*,4R*)-4-ethyl-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.541552
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1820372
• LogD (pH = 7.4): 1.1817524
• Log P: 1.1820638
• Molar Refractivity: 87.5814 cm^3
• Polarizability: 34.013744 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.5
• LOG S: -2.06
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 3